Sharing and exchanging cheminformatics data
The chemoinformatics group is integrating various chemoinformatics methods and tools, flexible data storage and high‐performance computing into a collaboration infrastructure to facilitate synergies between computational and experimental approaches (such as high‐content screening or target validation) with a focus on small molecule probe and drug data. Parallel synthesis methodology and high throughput purification and analytics enable the production of large and diverse chemical libraries.
More than 10 million small molecules are commercially available today for biological screening and the space of prospectively available synthesizable compounds is much larger. A chemical structure‐centric database for this body of information is a central component of our chemoinformatics infrastructure. The system is being developed for faster searching and querying by various parameters including structural features, physicochemical properties, 3D shape, conformers, etc. This system can be integrated with other available data such as PubChem, data‐derived models, and reporting and visualization protocols. Our goal is to enable the infrastructure to quickly analyze and visualize experimental screening results in the context of all available internal and external data and to quickly follow‐up on experimental results. This system would also aid in the design of screening libraries or to guide a discovery program.
In the context of integrative collaborative infrastructure, the group is aslo developing better formats and tools for reporting virtual screening and modeling results such as docking poses or pharmacophore hits.